loading system configuration loading override configuration from /home/nexmap/pkwi/McCode/tools/Python/mctest/../mccodelib/mcstas-test/McStas_CPU_MPICC_KISS/mccode_config.json INFO: Using directory: "1" INFO: Using existing c-file: ./templateNMX.c INFO: Using existing binary: ./templateNMX.out WARNING: Ignoring invalid parameter: "templateNMX" INFO: === Simulation 'templateNMX' (/home/nexmap/pkwi/TESTS/2022-11-01/McStas_CPU_MPICC_KISS_1e7/templateNMX/templateNMX.instr): running on 8 nodes (master is 'panda2.fysik.dtu.dk', MPI version 3.0). [templateNMX] Initialize [templateNMX] Initialize [templateNMX] Initialize [templateNMX] Initialize [templateNMX] Initialize [templateNMX] Initialize [templateNMX] Initialize [templateNMX] Initialize Opening input file '/u/data/pkwi/McStas/mcstas/3.x-dev/tools/Python/mcrun/../mccodelib/../../../data/Rubredoxin.lau' (Table_Read_Offset) Single_crystal: Rubredoxin.lau structure a=33.92 b=34.928 c=43.532 aa=90 bb=90 cc=90 V0=51574.9 Single_crystal: Rubredoxin.lau structure a=33.92 b=34.928 c=43.532 aa=90 bb=90 cc=90 V0=51574.9 Single_crystal: Rubredoxin.lau structure a=33.92 b=34.928 c=43.532 aa=90 bb=90 cc=90 V0=51574.9 Single_crystal: Rubredoxin.lau structure a=33.92 b=34.928 c=43.532 aa=90 bb=90 cc=90 V0=51574.9 Single_crystal: Rubredoxin.lau structure a=33.92 b=34.928 c=43.532 aa=90 bb=90 cc=90 V0=51574.9 Single_crystal: Rubredoxin.lau structure a=33.92 b=34.928 c=43.532 aa=90 bb=90 cc=90 V0=51574.9 Single_crystal: Rubredoxin.lau structure a=33.92 b=34.928 c=43.532 aa=90 bb=90 cc=90 V0=51574.9 Single_crystal: Rubredoxin.lau structure a=33.92 b=34.928 c=43.532 aa=90 bb=90 cc=90 V0=51574.9 Single_crystal: sample: Read 124956 reflections from file 'Rubredoxin.lau' Single_crystal: sample: Vc=51574.9 [Angs] sigma_abs=245.31 [barn] sigma_inc=817.57 [barn] reflections=Rubredoxin.lau Single_crystal: sample: Read 124956 reflections from file 'Rubredoxin.lau' Single_crystal: sample: Vc=51574.9 [Angs] sigma_abs=245.31 [barn] sigma_inc=817.57 [barn] reflections=Rubredoxin.lau Single_crystal: sample: Read 124956 reflections from file 'Rubredoxin.lau' Single_crystal: sample: Vc=51574.9 [Angs] sigma_abs=245.31 [barn] sigma_inc=817.57 [barn] reflections=Rubredoxin.lau Single_crystal: sample: Read 124956 reflections from file 'Rubredoxin.lau' Single_crystal: sample: Vc=51574.9 [Angs] sigma_abs=245.31 [barn] sigma_inc=817.57 [barn] reflections=Rubredoxin.lau Single_crystal: sample: Read 124956 reflections from file 'Rubredoxin.lau' Single_crystal: sample: Vc=51574.9 [Angs] sigma_abs=245.31 [barn] sigma_inc=817.57 [barn] reflections=Rubredoxin.lau Single_crystal: sample: Read 124956 reflections from file 'Rubredoxin.lau' Single_crystal: sample: Vc=51574.9 [Angs] sigma_abs=245.31 [barn] sigma_inc=817.57 [barn] reflections=Rubredoxin.lau Single_crystal: sample: Read 124956 reflections from file 'Rubredoxin.lau' Single_crystal: sample: Vc=51574.9 [Angs] sigma_abs=245.31 [barn] sigma_inc=817.57 [barn] reflections=Rubredoxin.lau Single_crystal: sample: Read 124956 reflections from file 'Rubredoxin.lau' Single_crystal: sample: Vc=51574.9 [Angs] sigma_abs=245.31 [barn] sigma_inc=817.57 [barn] reflections=Rubredoxin.lau Trace ETA 7.9 [min] % 2 Trace ETA 7.63333 [min] % 2 Trace ETA 7.63333 [min] % 2 Trace ETA 7.9 [min] % 2 Trace ETA 7.38333 [min] % 2 Trace ETA 7.63333 [min] % 2 Trace ETA 7.38333 [min] % 2 Trace ETA 7.15 [min] % 2 10 10 10 10 10 10 10 10 20 20 20 20 20 20 20 20 30 30 30 30 30 30 30 30 40 40 40 40 40 40 40 40 50 50 50 50 50 50 50 50 60 60 60 60 60 60 60 60 70 70 70 70 70 70 70 70 80 80 80 80 80 80 80 80 90 90 90 90 90 90 90 90 *** TRACE end *** Save [templateNMX] Finally [templateNMX: 1]. Time: 7.18333 [min] Finally [templateNMX: 1]. Time: 7.18333 [min] Finally [templateNMX: 1]. Time: 7.18333 [min] Finally [templateNMX: 1]. Time: 7.18333 [min] Detector: det_I=5578.9 det_ERR=2.18726 det_N=6.76228e+06 "psd.dat" Finally [templateNMX: 1]. Time: 7.18333 [min] Finally [templateNMX: 1]. Time: 7.18333 [min] Finally [templateNMX: 1]. Time: 7.18333 [min] Finally [templateNMX: 1]. Time: 7.18333 [min] INFO: Placing instr file copy /home/nexmap/pkwi/TESTS/2022-11-01/McStas_CPU_MPICC_KISS_1e7/templateNMX/templateNMX.instr in dataset 1